| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4130298
Max Phase: Preclinical
Molecular Formula: C26H23Cl3N4O2
Molecular Weight: 529.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCl)Nc1ccc(-n2nc(OCCCCc3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1
Standard InChI: InChI=1S/C26H23Cl3N4O2/c27-17-24(34)30-20-10-12-21(13-11-20)33-25(19-9-14-22(28)23(29)16-19)31-26(32-33)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16H,4-5,8,15,17H2,(H,30,34)
Standard InChI Key: NEUFWEWCAAMACR-UHFFFAOYSA-N
Associated Targets(Human)
Toledo 130 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 529.86 | Molecular Weight (Monoisotopic): 528.0887 | AlogP: 6.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.80 | CX LogD: 7.80 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.18 | Np Likeness Score: -1.43 |
References
| 1. Wu G, Wang H, Zhou W, Zeng B, Mo W, Zhu K, Liu R, Zhou J, Chen C, Chen H.. (2018) Synthesis and structure-activity relationship studies of MI-2 analogues as MALT1 inhibitors., 26 (12): [PMID:29751989] [10.1016/j.bmc.2018.04.059] |
Source
Source(1):